CID 71239058

1421372-94-2

Structural Information

Molecular Formula
C20H16FN5O3
SMILES
CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=CC(=C(C=C4OC)F)[N+](=O)[O-]
InChI
InChI=1S/C20H16FN5O3/c1-25-11-13(12-5-3-4-6-17(12)25)15-7-8-22-20(23-15)24-16-10-18(26(27)28)14(21)9-19(16)29-2/h3-11H,1-2H3,(H,22,23,24)
InChIKey
SZTYQQYYIMVETL-UHFFFAOYSA-N
Compound name
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

188
Patents

393.12372 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.13100 189.8
[M+Na]+ 416.11294 198.8
[M-H]- 392.11644 197.0
[M+NH4]+ 411.15754 198.5
[M+K]+ 432.08688 188.2
[M+H-H2O]+ 376.12098 181.8
[M+HCOO]- 438.12192 211.9
[M+CH3COO]- 452.13757 219.5
[M+Na-2H]- 414.09839 196.4
[M]+ 393.12317 191.0
[M]- 393.12427 191.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe